4113895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 26 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 15 25 16 26 13 14 24 67 25 12 13 44 14 18 19 10 11 13 38 14 39 40 17 41 42 15 16 43 45 46 47 48 20 49 23 50 51 24 52 53 21 54 22 55 56 25 57 58 27 28 59 60 29 61 62 30 63 31 64 33 34 32 65 32 66 68 35 69 36 70 37 71 37 72 73 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 9 10 11 13 38 3 1 12 7 15 16 43 3 1 17 11 49 20 21 54 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 -5.4717 -1.4897 -1.528 0.9568 3.2831 -5.4995 -2.5787 2.6287 -1.1162 0.2996 -1.9742 -3.3038 -1.7401 1.3085 -4.6233 -2.4346 -3.2688 3.7121 3.0214 -4.4795 -5.7696 -6.5374 4.3403 2.9256 -5.7898 -0.6397 5.4191 3.8447 0.6046 6.0027 4.4283 5.5073 1.7138 0.652 2.8702 1.8085 2.9175 -1.0707 0.611 0.3238 -2.1632 -1.4262 -3.5243 -2.6578 -4.4524 -5.153 -3.0499 -1.9227 -3.1952 3.3046 4.459 4.0447 2.4163 -4.5563 -6.3884 -5.5842 -6.7262 -7.5162 1.9167 3.6104 -1.1737 -0.3653 5.8241 3.0084 6.8444 4.0435 3.2192 5.9621 1.6881 -0.2065 3.7361 1.8453 3.8181 -0.2328 -2.8255 -0.8308 0.7279 0.0119 1.6702 -0.0442 0.7727 1.4572 1.3258 2.3435 -1.2714 0.0668 0.9165 -0.9436 -2.1777 2.7682 0.3837 1.0016 2.4342 2.8595 1.6756 1.5707 -0.2698 1.0595 -3.6919 2.2207 2.0239 -3.9578 3.3238 3.127 3.7768 -3.1236 -5.0392 -3.3708 -5.2863 -4.4522 1.9301 2.3135 0.6298 1.822 3.2601 -1.7697 0.7363 -0.3777 -1.8644 -2.9466 -1.5975 3.3843 -0.2824 -0.2041 1.39 1.786 1.8178 3.3491 3.6067 0.9195 1.9981 -0.6914 -1.0333 -4.6256 -3.2447 1.8745 1.5259 3.8284 3.4791 -0.8238 4.6351 -2.2774 -5.6949 -2.7254 -6.1279 -4.6445 0.5622 0.8167 -1.4555 0.8847 -4.2814 1.8732 0.4576 -0.7224 -0.7762 -1.3415 -1.6974 0.7826 -0.6421 -0.283 1.486 1.6487 -1.0635 0.1721 -2.1109 -1.5351 -0.8913 -0.3071 0.8433 -2.9344 0.8527 1.5596 0.2439 2.066 0.7642 0.8672 2.6892 2.0898 0.9043 -0.1158 0.1646 -0.8555 -0.7154 0.2139 -1.7016 -2.1829 -2.6448 -1.9493 -0.1702 1.1029 2.4088 1.7529 2.131 2.4266 -0.1706 0.9418 -0.3748 -2.1492 -2.573 -2.4272 -1.6525 -0.1098 -1.0788 0.0653 -2.9252 -2.5504 1.7728 2.5239 -0.7027 2.5485 0.4019 3.6418 -4.7742 2.5756 1.5856 -0.2352 0.2745 -1.5411 -1.2911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EC5E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18410569595853650176 11049842 53 18041854913067276988 12422481 6 17894622651985576105 12522641 24 18124873465671868665 131258 43 17552936031465589990 14725015 67 17824538573998798739 15297060 5 18047226113236633894 15968369 26 18113902637027797895 17913733 40 18411694379052911929 19053607 189 18113909251493925925 21987440 362 18408318904594766122 23559900 14 17897733063555043487 5171179 24 18047187445857116171 5265222 85 18189917468330386748 57527358 35 16341770311689459975 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 716.26 13.75 7.02 2.63 9.54 9.95 -1.65 -17.67 4.63 -6.56 1.4 -2.54 -1.21 5.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1480.324 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 404.6 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 15 103 119 55 71 129 65 10 32 51 118 26 102 88 47 126 105 50 70 114 72 64 95 136 91 16 96 85 87 78 134 98 40 124 69 79 133 108 80 37 29 74 132 82 122 36 94 83 4 18 42 58 113 39 13 121 112 111 14 101 28 5 49 97 67 100 110 61 11 92 53 106 6 66 90 127 115 52 123 62 25 35 125 116 99 117 57 8 86 84 107 17 77 120 46 20 128 34 38 137 76 43 73 63 33 21 48 130 2 54 60 75 45 68 93 24 27 131 44 109 56 59 81 12 23 19 135 89 3 22 41 30 104 7 31 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 51 1 -0.43 10 0.06 11 0.14 12 0.3 13 0.57 14 0.57 15 0.28 16 0.28 17 -0.29 18 0.44 19 0.3 2 -0.56 20 -0.29 21 0.14 22 0.06 23 -0.14 24 0.28 25 0.66 26 0.42 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 44 0.37 49 0.15 5 -0.68 54 0.15 6 -0.57 63 0.15 64 0.15 65 0.15 66 0.15 67 0.4 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 23 27 28 30 31 32 rings 6 29 33 34 35 36 37 rings 37 2 0 2 1 0 1 0 1 2